[(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 551533
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: N1(C[C@H]([C@H](C1)CO)CN1CCN(CC1)C)Cc1cnc(N(C)C)cc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCN(CC1)C)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C19H33N5O/c1-21(2)19-5-4-16(10-20-19)11-24-13-17(18(14-24)15-25)12-23-8-6-22(3)7-9-23/h4-5,10,17-18,25H,6-9,11-15H2,1-3H3/t17-,18-/m1/s1
• InChIKey: UYWPDPIWIGVTQW-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4S)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl]methanol
• 别名: {(3R*,4S*)-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.4181795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -5.3571844
• LogD (pH = 7.4): -2.0270402
• Log P: 0.300837
• 摩尔折射率: 105.1068 cm^3
• 极化性: 40.09272 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.77
• LOG S: -0.07
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6